(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C58H73N9O5S — CID 163269308

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 163269308) has the molecular formula C58H73N9O5S and a molecular weight of 1008.35 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 163269308
• Molecular Formula: C58H73N9O5S
• Molecular Weight: 1008.35 g/mol
• Exact Mass: 1007.55
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCCCCCc3cccc(-c4cc(N5CCN(CCO)CC5)n5nc(C)c(-c6ccccc6)c5n4)c3)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C58H73N9O5S/c1-40-52(43-20-10-7-11-21-43)55-60-48(38-51(67(55)63-40)65-31-29-64(30-32-65)33-34-68)45-24-15-19-42(36-45)18-9-5-4-6-14-35-72-47-26-16-25-46(37-47)54(69)49-39-73-57(61-49)50-27-17-28-66(50)58(71)53(44-22-12-8-13-23-44)62-56(70)41(2)59-3/h7,10-11,15-16,19-21,24-26,36-39,41,44,50,53,59,68H,4-6,8-9,12-14,17-18,22-23,27-35H2,1-3H3,(H,62,70)/t41-,50-,53-/m0/s1
• InChIKey: QYABIUDLHQEPLI-KMSDAJCBSA-N
• XLogP: 9.08
• TPSA: 157.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.35
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 163269308) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCCCCCc3cccc(-c4cc(N5CCN(CCO)CC5)n5nc(C)c(-c6ccccc6)c5n4)c3)c2)cs1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is QYABIUDLHQEPLI-KMSDAJCBSA-N. The full InChI is InChI=1S/C58H73N9O5S/c1-40-52(43-20-10-7-11-21-43)55-60-48(38-51(67(55)63-40)65-31-29-64(30-32-65)33-34-68)45-24-15-19-42(36-45)18-9-5-4-6-14-35-72-47-26-16-25-46(37-47)54(69)49-39-73-57(61-49)50-27-17-28-66(50)58(71)53(44-22-12-8-13-23-44)62-56(70)41(2)59-3/h7,10-11,15-16,19-21,24-26,36-39,41,44,50,53,59,68H,4-6,8-9,12-14,17-18,22-23,27-35H2,1-3H3,(H,62,70)/t41-,50-,53-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1008.35 g/mol, XLogP of 9.08, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 163269308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).